4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C21H25F3N6O6S — CID 175846558

IUPAC4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCNc1nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O4S.C2HF3O2/c1-3-20-17-14-6-7-21-18(14)24-19(23-17)22-15-5-4-13(12-16(15)28-2)30(26,27)25-8-10-29-11-9-25;3-2(4,5)1(6)7/h4-7,12H,3,8-11H2,1-2H3,(H3,20,21,22,23,24);(H,6,7)
InChIKeyJEFVTFNMMHVVSX-UHFFFAOYSA-N
MW546.53 g/mol
LogP2.80
Rot. Bonds7

About 4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 175846558) has the molecular formula C21H25F3N6O6S and a molecular weight of 546.53 g/mol. Its IUPAC name is 4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID175846558
Molecular FormulaC21H25F3N6O6S
Molecular Weight546.53 g/mol
Exact Mass546.15
IUPAC Name4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCNc1nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O4S.C2HF3O2/c1-3-20-17-14-6-7-21-18(14)24-19(23-17)22-15-5-4-13(12-16(15)28-2)30(26,27)25-8-10-29-11-9-25;3-2(4,5)1(6)7/h4-7,12H,3,8-11H2,1-2H3,(H3,20,21,22,23,24);(H,6,7)
InChIKeyJEFVTFNMMHVVSX-UHFFFAOYSA-N
XLogP2.80
TPSA158.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-N-(cyclopentylmethyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648982
4-N-[(2R)-butan-2-yl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648842
4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648752
6-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-4-N-propyl-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 154698198
4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154649018
4-N-[(2S)-butan-2-yl]-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 165062721
4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164959318
4-N-cyclopentyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164996896
4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648688
4-ethyl-N-[2-methoxy-4-[(1S)-2,2,2-trifluoro-1-morpholin-4-ylethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 170196949
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2361261
3-chloro-6-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 154698212

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 175846558) is 4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CCNc1nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is JEFVTFNMMHVVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4S.C2HF3O2/c1-3-20-17-14-6-7-21-18(14)24-19(23-17)22-15-5-4-13(12-16(15)28-2)30(26,27)25-8-10-29-11-9-25;3-2(4,5)1(6)7/h4-7,12H,3,8-11H2,1-2H3,(H3,20,21,22,23,24);(H,6,7).
What are the key properties of 4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 546.53 g/mol, XLogP of 2.80, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175846558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).